From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods

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Title: From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods
Authors: Pérez-Guardiola, Andrés | Ortiz-Cano, Ricardo | Sandoval-Salinas, María Eugenia | Fernández-Rossier, Joaquín | Casanova, David | Pérez-Jiménez, Ángel J. | Sancho-Garcia, Juan-Carlos
Research Group/s: Química Cuántica | Grupo de Nanofísica
Center, Department or Service: Universidad de Alicante. Departamento de Química Física | Universidad de Alicante. Departamento de Física Aplicada
Keywords: Organic nanorings | Cyclacenes | Cyclophenacenes | SWCNT | End-capping | Fractional orbital occupation | FT-DFT | RAS-SF
Knowledge Area: Química Física | Física de la Materia Condensada
Issue Date: 8-Jan-2019
Publisher: Royal Society of Chemistry
Citation: Physical Chemistry Chemical Physics. 2019, 21: 2547-2557. doi:10.1039/C8CP06615A
Abstract: We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter, i.e. cyclic oligoacene or oligophenacene molecules, and disclosing how adding layers and/or end-caps (i.e. hemifullerenes) can modify their (poly)radicaloid nature. We mostly used tight-binding and finite-temperature density-based methods, the former providing a simple but intuitive picture about their electronic structure, and the latter dealing effectively with strong correlation effects by relying on a fractional occupation number weighted electron density (ρFOD), with additional RAS-SF calculations backing up the latter results. We also explore how minor structural modifications of nanotube end-caps might influence the results, showing that topology, together with the chemical nature of the systems, is pivotal for the understanding of the electronic properties of these and other related systems.
Sponsor: A. J. P. J. and J. C. S. G acknowledge the project CTQ2014-55073-P from the Spanish Government (MINECO/FEDER) and the project AICO/2018/175 from the Regional Government (GVA/FSE). J. F. R. acknowledges the projects MAT2016-78625 from the Spanish Government (MINECO/FEDER) and projects No. PTDC/FIS-NAN/4662/2014 and No. PTDC/FIS-NAN/3668/2014 from the Portuguese Government (Fundaçao para a Ciencia e Tecnologia). D. C. is thankful to projects IT588-13 (Eusko Jaurlaritza) and CTQ2016-80955 from the Spanish Government (MINECO/FEDER). M. E. S.-S. acknowledges CONACyT-México for a PhD fellowship (ref. 591700). R. O. C. acknowledges “Generalitat Valenciana” and “Fondo Social Europeo” for a PhD fellowship (ACIF/2018/198).
ISSN: 1463-9076 (Print) | 1463-9084 (Online)
DOI: 10.1039/C8CP06615A
Language: eng
Type: info:eu-repo/semantics/article
Rights: © the Owner Societies 2019
Peer Review: si
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Appears in Collections:INV - QC - Artículos de Revistas
INV - Grupo de Nanofísica - Artículos de Revistas

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